(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-methoxy-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one

C108H106N10O18 — CID 157407767

About (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-methoxy-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one

(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-methoxy-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (PubChem CID 157407767) has the molecular formula C108H106N10O18 and a molecular weight of 1832.09 g/mol. Its IUPAC name is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-methoxy-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-methoxy-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
• PubChem CID: 157407767
• Molecular Formula: C108H106N10O18
• Molecular Weight: 1832.09 g/mol
• Exact Mass: 1830.77
• IUPAC Name: (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-methoxy-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
• SMILES: COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc(OC)c(C)c3)[nH]n2)c1.COc1ccc(C(=O)/C=C/c2cc(-c3cc(CO)c(CO)c(OC)c3)n[nH]2)cc1C.COc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)cc1C.COc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3)n[nH]2)cc1C.COc1ccc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)cc1C
• InChI: InChI=1S/C23H24N2O5.2C22H22N2O4.C21H20N2O3.C20H18N2O2/c1-14-8-15(4-7-22(14)29-2)21(28)6-5-18-11-20(25-24-18)16-9-17(12-26)19(13-27)23(10-16)30-3;1-14-8-16(4-7-22(14)28-3)21(26)6-5-18-12-20(24-23-18)17-9-15(13-25)10-19(11-17)27-2;1-14-9-16(5-8-22(14)28-2)21(27)7-6-19-11-20(24-23-19)15-3-4-17(12-25)18(10-15)13-26;1-14-11-17(7-10-21(14)26-2)20(25)9-8-18-12-19(23-22-18)16-5-3-15(13-24)4-6-16;1-14-12-16(8-11-20(14)24-2)19(23)10-9-17-13-18(22-21-17)15-6-4-3-5-7-15/h4-11,26-27H,12-13H2,1-3H3,(H,24,25);4-12,25H,13H2,1-3H3,(H,23,24);3-11,25-26H,12-13H2,1-2H3,(H,23,24);3-12,24H,13H2,1-2H3,(H,22,23);3-13H,1-2H3,(H,21,22)/b2*6-5+;7-6+;9-8+;10-9+
• InChIKey: BNXRBRKWWWEUAA-JSUAYXGYSA-N
• XLogP: 18.42
• TPSA: 414.74 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1832.09
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-methoxy-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-methoxy-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (CID 157407767) is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-methoxy-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-methoxy-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-methoxy-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc(OC)c(C)c3)[nH]n2)c1.COc1ccc(C(=O)/C=C/c2cc(-c3cc(CO)c(CO)c(OC)c3)n[nH]2)cc1C.COc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)cc1C.COc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3)n[nH]2)cc1C.COc1ccc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)cc1C.

What is the InChIKey of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-methoxy-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one?

The InChIKey is BNXRBRKWWWEUAA-JSUAYXGYSA-N. The full InChI is InChI=1S/C23H24N2O5.2C22H22N2O4.C21H20N2O3.C20H18N2O2/c1-14-8-15(4-7-22(14)29-2)21(28)6-5-18-11-20(25-24-18)16-9-17(12-26)19(13-27)23(10-16)30-3;1-14-8-16(4-7-22(14)28-3)21(26)6-5-18-12-20(24-23-18)17-9-15(13-25)10-19(11-17)27-2;1-14-9-16(5-8-22(14)28-2)21(27)7-6-19-11-20(24-23-19)15-3-4-17(12-25)18(10-15)13-26;1-14-11-17(7-10-21(14)26-2)20(25)9-8-18-12-19(23-22-18)16-5-3-15(13-24)4-6-16;1-14-12-16(8-11-20(14)24-2)19(23)10-9-17-13-18(22-21-17)15-6-4-3-5-7-15/h4-11,26-27H,12-13H2,1-3H3,(H,24,25);4-12,25H,13H2,1-3H3,(H,23,24);3-11,25-26H,12-13H2,1-2H3,(H,23,24);3-12,24H,13H2,1-2H3,(H,22,23);3-13H,1-2H3,(H,21,22)/b2*6-5+;7-6+;9-8+;10-9+.

What are the key properties of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-methoxy-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one?

(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-methoxy-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one has a molecular weight of 1832.09 g/mol, XLogP of 18.42, 33 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-methoxy-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 157407767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).